GENERAL INFO

Title: 000050113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -847.952550293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0162 0.2966 -0.1182 0.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0178 -112.1141 -136.0921 4.8887 0.1091 0.0736

JOB |

Energies

Energy Value Units
SCF Done: -847.952531040 Eh
Zero-point correction 0.325477 Eh
Thermal correction to Energy 0.342167 Eh
Thermal correction to Enthalpy 0.343112 Eh
Thermal correction to Gibbs Free Energy 0.281500 Eh
Sum of electronic and zero-point Energies -847.627054 Eh
Sum of electronic and thermal Energies -847.610364 Eh
Sum of electronic and thermal Enthalpies -847.609420 Eh
Sum of electronic and thermal Free Energies -847.671031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0111 -0.2965 0.1193 0.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8538 -112.2742 -136.0929 -4.9423 -0.1060 -0.0087

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